Chemical Components in the PDB

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78Y : Summary

Code

78Y

One-letter code

X

Molecule name

5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide

Formula

C10 H10 N4 O

Formal charge

0

Molecular weight

202.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nn(nc1C(N)=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.5 Cc1c(nn(n1)c2ccccc2)C(=O)N
Canonical SMILES CACTVS 3.385 Cc1nn(nc1C(N)=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(nn(n1)c2ccccc2)C(=O)N

IUPAC InChI

InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)

IUPAC InChI key

IHPOVUXVIZRYAC-UHFFFAOYSA-N
78Y

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-15

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned